MMsINC Database Search


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MMsINC code: MMs03018323

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O(C)c1ccc(cc1)CCc1[nH]c2N=C(NC(=O)c2c1)N

InChI:

InChI=1/C15H16N4O2/c1-21-11-6-3-9(4-7-11)2-5-10-8-12-13(17-10)18-15(16)19-14(12)20/h3-4,6-8H,2,5H2,1H3,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5966 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -2.96084	SlogP: 1.49804	Reactive groups: 0

Topological Properties
Globularity: 0.0142577	Sterimol/B1: 2.64223	Sterimol/B2: 2.89093	Sterimol/B3: 2.96401
Sterimol/B4: 5.199	Sterimol/L: 18.6569

Surface and Volume Properties
Accessible surface: 534.106	Positive charged surface: 356.583	Negative charged surface: 177.523	Volume: 267.25
Hydrophobic surface: 329.247	Hydrophilic surface: 204.859

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.