MMsINC Database Search


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MMsINC code: MMs00095042

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C(N\N=C\c1cc(ccc1)C)c1cccnc1

InChI:

InChI=1/C14H13N3O/c1-11-4-2-5-12(8-11)9-16-17-14(18)13-6-3-7-15-10-13/h2-10H,1H3,(H,17,18)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9446 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.75393	SlogP: 2.15392	Reactive groups: 0

Topological Properties
Globularity: 0.00259943	Sterimol/B1: 2.1031	Sterimol/B2: 2.4076	Sterimol/B3: 2.51224
Sterimol/B4: 5.73131	Sterimol/L: 16.9817

Surface and Volume Properties
Accessible surface: 487.495	Positive charged surface: 306.737	Negative charged surface: 180.758	Volume: 237.625
Hydrophobic surface: 396.761	Hydrophilic surface: 90.734

Pharmacophoric Properties
Hydrogen bond donors: 1	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.