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MMsINC code: MMs00298401

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0523 kcal/mol

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

Topological Properties
Globularity: 0.0194608	Sterimol/B1: 2.58307	Sterimol/B2: 3.16816	Sterimol/B3: 4.91487
Sterimol/B4: 5.17486	Sterimol/L: 17.2727

Surface and Volume Properties
Accessible surface: 556.57	Positive charged surface: 366.319	Negative charged surface: 183.996	Volume: 276
Hydrophobic surface: 361.301	Hydrophilic surface: 195.269

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

search links for this molecule:

Parent related molecule:

MMs00298400
ASINEX-ZINC04045818