MMsINC Database Search


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MMsINC code: MMs03212679

Type: Neutral
Formula: C₁₂H₁₆N₅+

SMILES:

[n+]1(ccn(C)c1N=Nc1ccc(NC)cc1)C

InChI:

InChI=1/C12H15N5/c1-13-10-4-6-11(7-5-10)14-15-12-16(2)8-9-17(12)3/h4-9H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2426 kcal/mol

Physical Properties
Molecular Weight: 230.295 g/mol	logS: -2.04373	SlogP: 3.0251	Reactive groups: 0

Topological Properties
Globularity: 0.0104819	Sterimol/B1: 2.50831	Sterimol/B2: 2.51059	Sterimol/B3: 3.60001
Sterimol/B4: 5.54312	Sterimol/L: 15.3062

Surface and Volume Properties
Accessible surface: 477.858	Positive charged surface: 401.063	Negative charged surface: 76.7946	Volume: 239.375
Hydrophobic surface: 360.452	Hydrophilic surface: 117.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.