MMsINC Database Search


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MMsINC code: MMs03809526

Type: Ionized
Formula: C₉H₁₅N₄O₃+

SMILES:

O1CC([NH3+])(CC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H14N4O3/c10-6-1-2-13(8(15)12-6)7-3-9(11,4-14)5-16-7/h1-2,7,14H,3-5,11H2,(H2,10,12,15)/p+1/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.78195 kcal/mol

Physical Properties
Molecular Weight: 227.244 g/mol	logS: -0.34623	SlogP: -1.9877	Reactive groups: 0

Topological Properties
Globularity: 0.0933989	Sterimol/B1: 2.43642	Sterimol/B2: 3.08246	Sterimol/B3: 3.63816
Sterimol/B4: 5.37146	Sterimol/L: 13.5947

Surface and Volume Properties
Accessible surface: 421.096	Positive charged surface: 313.248	Negative charged surface: 107.848	Volume: 205.125
Hydrophobic surface: 178.03	Hydrophilic surface: 243.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03809525
PUBCHEM-ZINC06584800