MMsINC Database Search


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MMsINC code: MMs02903697

Type: Neutral
Formula: C₁₂H₁₂N₄O₃

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1NC=O

InChI:

InChI=1/C12H12N4O3/c13-10-9(14-7-17)11(18)15-12(19)16(10)6-8-4-2-1-3-5-8/h1-5,7H,6,13H2,(H,14,17)(H,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5865 kcal/mol

Physical Properties
Molecular Weight: 260.253 g/mol	logS: -2.25548	SlogP: -0.1214	Reactive groups: 0

Topological Properties
Globularity: 0.1151	Sterimol/B1: 2.14763	Sterimol/B2: 3.4944	Sterimol/B3: 4.73369
Sterimol/B4: 5.24261	Sterimol/L: 13.1102

Surface and Volume Properties
Accessible surface: 445.172	Positive charged surface: 274.276	Negative charged surface: 170.897	Volume: 229.75
Hydrophobic surface: 218.665	Hydrophilic surface: 226.507

Pharmacophoric Properties
Hydrogen bond donors: 3	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.