MMsINC Database Search


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MMsINC code: MMs02000755

Type: Neutral
Formula: C₁₄H₁₂N₄O₂

SMILES:

O=C1N(CNc2nccc(c2)C)C(=O)c2c1ccnc2

InChI:

InChI=1/C14H12N4O2/c1-9-2-5-16-12(6-9)17-8-18-13(19)10-3-4-15-7-11(10)14(18)20/h2-7H,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9369 kcal/mol

Physical Properties
Molecular Weight: 268.276 g/mol	logS: -1.49993	SlogP: 1.45062	Reactive groups: 0

Topological Properties
Globularity: 0.100528	Sterimol/B1: 2.56873	Sterimol/B2: 2.69976	Sterimol/B3: 4.72509
Sterimol/B4: 6.22749	Sterimol/L: 13.9776

Surface and Volume Properties
Accessible surface: 476.236	Positive charged surface: 335.144	Negative charged surface: 141.092	Volume: 244.625
Hydrophobic surface: 340.583	Hydrophilic surface: 135.653

Pharmacophoric Properties
Hydrogen bond donors: 1	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.