MMsINC Database Search


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MMsINC code: MMs02904223

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O=C(C(=O)N1CCN(CC1)c1ncccn1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N5O2/c24-16(14-12-21-15-5-2-1-4-13(14)15)17(25)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7,12,21H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.292 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.42146	SlogP: 1.4894	Reactive groups: 0

Topological Properties
Globularity: 0.0419636	Sterimol/B1: 2.46177	Sterimol/B2: 3.39101	Sterimol/B3: 3.57538
Sterimol/B4: 6.45459	Sterimol/L: 18.3811

Surface and Volume Properties
Accessible surface: 570.051	Positive charged surface: 400.513	Negative charged surface: 164.597	Volume: 309.5
Hydrophobic surface: 440.752	Hydrophilic surface: 129.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.