MMsINC Database Search


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MMsINC code: MMs00595456

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

O=C1NC(=O)N(c2nc([nH]c12)Cc1ccccc1)C

InChI:

InChI=1/C13H12N4O2/c1-17-11-10(12(18)16-13(17)19)14-9(15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,14,15)(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.37788 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -2.53506	SlogP: 1.30007	Reactive groups: 0

Topological Properties
Globularity: 0.107842	Sterimol/B1: 1.9902	Sterimol/B2: 3.71096	Sterimol/B3: 3.91965
Sterimol/B4: 7.0198	Sterimol/L: 12.9745

Surface and Volume Properties
Accessible surface: 469.297	Positive charged surface: 305.296	Negative charged surface: 164.001	Volume: 233.875
Hydrophobic surface: 303.421	Hydrophilic surface: 165.876

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.