MMsINC Database Search


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MMsINC code: MMs00504167

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(Nc1nc2nc(cc(c2cc1)C)C)C

InChI:

InChI=1/C12H13N3O/c1-7-6-8(2)13-12-10(7)4-5-11(15-12)14-9(3)16/h4-6H,1-3H3,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6257 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -3.73292	SlogP: 2.20504	Reactive groups: 0

Topological Properties
Globularity: 0.0159763	Sterimol/B1: 2.28912	Sterimol/B2: 2.51908	Sterimol/B3: 2.57516
Sterimol/B4: 7.25312	Sterimol/L: 12.8114

Surface and Volume Properties
Accessible surface: 439.767	Positive charged surface: 270.26	Negative charged surface: 164.197	Volume: 212.625
Hydrophobic surface: 346.276	Hydrophilic surface: 93.491

Pharmacophoric Properties
Hydrogen bond donors: 1	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.