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MMsINC code: MMs01385505

Type: Ionized
Formula: C₁₃H₁₉N₄O+

SMILES:

O=C(NCCC[NH+](C)C)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C13H18N4O/c1-17(2)7-3-6-14-13(18)10-4-5-11-12(8-10)16-9-15-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,18)(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8378 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -2.02598	SlogP: -0.1727	Reactive groups: 0

Topological Properties
Globularity: 0.0559433	Sterimol/B1: 2.23758	Sterimol/B2: 2.30133	Sterimol/B3: 4.7689
Sterimol/B4: 4.9194	Sterimol/L: 17.252

Surface and Volume Properties
Accessible surface: 510.487	Positive charged surface: 408.015	Negative charged surface: 102.472	Volume: 254.5
Hydrophobic surface: 351.957	Hydrophilic surface: 158.53

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01385504
ENAMINE-ZINC03344783