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MMsINC code: MMs00095146

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(N\N=C\c1ccc(cc1)C)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C17H17N5O/c1-12-5-7-13(8-6-12)11-18-21-17(23)15-10-14(19-20-15)16-4-3-9-22(16)2/h3-11H,1-2H3,(H,19,20)(H,21,23)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8304 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.30224	SlogP: 2.84672	Reactive groups: 0

Topological Properties
Globularity: 0.00279318	Sterimol/B1: 2.26509	Sterimol/B2: 2.51611	Sterimol/B3: 3.35807
Sterimol/B4: 4.96851	Sterimol/L: 20.5923

Surface and Volume Properties
Accessible surface: 588.926	Positive charged surface: 351.296	Negative charged surface: 237.63	Volume: 299
Hydrophobic surface: 423.012	Hydrophilic surface: 165.914

Pharmacophoric Properties
Hydrogen bond donors: 3	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.