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PUBCHEM-ZINC00402790

MMsINC code: MMs02676350

Type: Ionized
Formula: C₁₅H₁₇N₄O₂+

SMILES:

O=C1NC(Cc2[nH+]c[nH]c2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C15H16N4O2/c20-14-12(6-10-4-2-1-3-5-10)18-15(21)13(19-14)7-11-8-16-9-17-11/h1-5,8-9,12-13H,6-7H2,(H,16,17)(H,18,21)(H,19,20)/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4767 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -2.47601	SlogP: -0.40286	Reactive groups: 0

Topological Properties
Globularity: 0.103953	Sterimol/B1: 2.51494	Sterimol/B2: 3.49078	Sterimol/B3: 4.54599
Sterimol/B4: 5.28784	Sterimol/L: 16.075

Surface and Volume Properties
Accessible surface: 518.128	Positive charged surface: 358.66	Negative charged surface: 159.467	Volume: 274.625
Hydrophobic surface: 290.913	Hydrophilic surface: 227.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02676349
PUBCHEM-ZINC00402790