MMsINC Database Search


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MMsINC code: MMs00780322

Type: Ionized
Formula: C₉H₁₉N₄O₂+

SMILES:

O=C(NCCN1CC[NH2+]CC1)C(=O)NC

InChI:

InChI=1/C9H18N4O2/c1-10-8(14)9(15)12-4-7-13-5-2-11-3-6-13/h11H,2-7H2,1H3,(H,10,14)(H,12,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0123 kcal/mol

Physical Properties
Molecular Weight: 215.277 g/mol	logS: 0.27504	SlogP: -3.2724	Reactive groups: 0

Topological Properties
Globularity: 0.0725268	Sterimol/B1: 2.5887	Sterimol/B2: 3.28852	Sterimol/B3: 4.05241
Sterimol/B4: 4.24786	Sterimol/L: 14.9504

Surface and Volume Properties
Accessible surface: 457.668	Positive charged surface: 406.754	Negative charged surface: 50.9142	Volume: 215.25
Hydrophobic surface: 289.237	Hydrophilic surface: 168.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00780321
CHEMBRIDGE-ZINC04725024