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MMsINC code: MMs00298403

Type: Ionized
Formula: C₁₄H₁₉N₄O₃+

SMILES:

OC(C[NH2+]CCNc1c2ncccc2c([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H18N4O3/c1-10(19)9-15-7-8-16-12-4-5-13(18(20)21)11-3-2-6-17-14(11)12/h2-6,10,15-16,19H,7-9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0584 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -2.42733	SlogP: 0.4991	Reactive groups: 0

Topological Properties
Globularity: 0.0200799	Sterimol/B1: 2.4532	Sterimol/B2: 3.22705	Sterimol/B3: 4.9101
Sterimol/B4: 5.17786	Sterimol/L: 17.374

Surface and Volume Properties
Accessible surface: 555.363	Positive charged surface: 368.345	Negative charged surface: 181.53	Volume: 275.625
Hydrophobic surface: 360.199	Hydrophilic surface: 195.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs00298402
ASINEX-ZINC04045819