MMsINC Database Search


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MMsINC code: MMs00018986

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C(Nc1cc(NNC=O)ccc1)Nc1ccccc1

InChI:

InChI=1/C14H14N4O2/c19-10-15-18-13-8-4-7-12(9-13)17-14(20)16-11-5-2-1-3-6-11/h1-10,18H,(H,15,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2614 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -3.04771	SlogP: 2.4035	Reactive groups: 0

Topological Properties
Globularity: 0.0138643	Sterimol/B1: 2.32931	Sterimol/B2: 2.83613	Sterimol/B3: 3.377
Sterimol/B4: 6.80418	Sterimol/L: 16.3058

Surface and Volume Properties
Accessible surface: 511.361	Positive charged surface: 300.734	Negative charged surface: 210.627	Volume: 255.625
Hydrophobic surface: 341.89	Hydrophilic surface: 169.471

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.