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MMsINC code: MMs03469822

Type: Ionized
Formula: C₁₄H₁₃N₄O+

SMILES:

Oc1ccc(cc1)-c1[nH]c2cc(ccc2n1)C(=[NH2+])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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5654 kcal/mol

Physical Properties
Molecular Weight: 253.285 g/mol	logS: -4.55678	SlogP: 0.3999	Reactive groups: 0

Topological Properties
Globularity: 0.0153643	Sterimol/B1: 2.6786	Sterimol/B2: 2.95722	Sterimol/B3: 3.46466
Sterimol/B4: 4.99515	Sterimol/L: 16.4318

Surface and Volume Properties
Accessible surface: 483.456	Positive charged surface: 307.751	Negative charged surface: 175.705	Volume: 240.75
Hydrophobic surface: 274.705	Hydrophilic surface: 208.751

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs03469821
PUBCHEM-ZINC05974168