MMsINC Database Search


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MMsINC code: MMs02634504

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C(Nc1ccccc1)Nc1nc(ccn1)C

InChI:

InChI=1/C12H12N4O/c1-9-7-8-13-11(14-9)16-12(17)15-10-5-3-2-4-6-10/h2-8H,1H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0691 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -3.07004	SlogP: 2.42902	Reactive groups: 0

Topological Properties
Globularity: 0.0149137	Sterimol/B1: 2.5966	Sterimol/B2: 2.66177	Sterimol/B3: 2.95482
Sterimol/B4: 5.18192	Sterimol/L: 15.5448

Surface and Volume Properties
Accessible surface: 461.798	Positive charged surface: 305.888	Negative charged surface: 155.91	Volume: 218.625
Hydrophobic surface: 365.236	Hydrophilic surface: 96.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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.