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MMsINC code: MMs03469821

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

Oc1ccc(cc1)-c1[nH]c2cc(ccc2n1)C(N)=N

InChI:

InChI=1/C14H12N4O/c15-13(16)9-3-6-11-12(7-9)18-14(17-11)8-1-4-10(19)5-2-8/h1-7,19H,(H3,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7939 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -4.58117	SlogP: 2.21957	Reactive groups: 0

Topological Properties
Globularity: 0.00134133	Sterimol/B1: 2.12389	Sterimol/B2: 2.17941	Sterimol/B3: 3.18443
Sterimol/B4: 5.11298	Sterimol/L: 16.5616

Surface and Volume Properties
Accessible surface: 465.971	Positive charged surface: 269.491	Negative charged surface: 196.48	Volume: 233.375
Hydrophobic surface: 267.306	Hydrophilic surface: 198.665

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03469822
PUBCHEM-ZINC05974168