MMsINC Database Search


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MMsINC code: MMs01189391

Type: Neutral
Formula: C₁₂H₁₂N₄O₂

SMILES:

OC(=O)C1NC(c2[nH]cnc2C1)c1cccnc1

InChI:

InChI=1/C12H12N4O2/c17-12(18)9-4-8-11(15-6-14-8)10(16-9)7-2-1-3-13-5-7/h1-3,5-6,9-10,16H,4H2,(H,14,15)(H,17,18)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2762 kcal/mol

Physical Properties
Molecular Weight: 244.254 g/mol	logS: -0.72491	SlogP: 0.58847	Reactive groups: 0

Topological Properties
Globularity: 0.124967	Sterimol/B1: 3.01367	Sterimol/B2: 3.40414	Sterimol/B3: 3.97204
Sterimol/B4: 6.7641	Sterimol/L: 12.7605

Surface and Volume Properties
Accessible surface: 439.185	Positive charged surface: 322.076	Negative charged surface: 117.109	Volume: 221.875
Hydrophobic surface: 278.845	Hydrophilic surface: 160.34

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.