MMsINC Database Search


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MMsINC code: MMs03428986

Type: Neutral
Formula: C₉H₁₁N₄O+

SMILES:

O\N=C/c1nc2c(n1C)c[n+](cc2)C

InChI:

InChI=1/C9H10N4O/c1-12-4-3-7-8(6-12)13(2)9(11-7)5-10-14/h3-6H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4079 kcal/mol

Physical Properties
Molecular Weight: 191.214 g/mol	logS: 0.03678	SlogP: 0.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0166133	Sterimol/B1: 1.97164	Sterimol/B2: 2.51276	Sterimol/B3: 2.52073
Sterimol/B4: 6.93457	Sterimol/L: 12.1591

Surface and Volume Properties
Accessible surface: 391.719	Positive charged surface: 322.022	Negative charged surface: 69.6965	Volume: 185.5
Hydrophobic surface: 222.155	Hydrophilic surface: 169.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.