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MMsINC code: MMs00355132

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C(N\N=C(\C)/c1ccccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.361 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.58617	SlogP: 2.2356	Reactive groups: 0

Topological Properties
Globularity: 0.00324309	Sterimol/B1: 2.02369	Sterimol/B2: 2.10241	Sterimol/B3: 2.51202
Sterimol/B4: 6.26279	Sterimol/L: 16.3102

Surface and Volume Properties
Accessible surface: 475.843	Positive charged surface: 283.493	Negative charged surface: 192.35	Volume: 236.75
Hydrophobic surface: 402.132	Hydrophilic surface: 73.711

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.