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MMsINC code: MMs02249911

Type: Neutral
Formula: C₁₁H₁₄N₅+

SMILES:

[NH2+]=C(Nc1ncnc2c1cccc2)N(C)C

InChI:

InChI=1/C11H13N5/c1-16(2)11(12)15-10-8-5-3-4-6-9(8)13-7-14-10/h3-7H,1-2H3,(H2,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-42.2905 kcal/mol

Physical Properties
Molecular Weight: 216.268 g/mol	logS: -2.55937	SlogP: -0.2816	Reactive groups: 0

Topological Properties
Globularity: 0.0117717	Sterimol/B1: 2.33189	Sterimol/B2: 2.34974	Sterimol/B3: 4.80699
Sterimol/B4: 4.95775	Sterimol/L: 13.3981

Surface and Volume Properties
Accessible surface: 429.683	Positive charged surface: 327.953	Negative charged surface: 96.5454	Volume: 215.5
Hydrophobic surface: 313.81	Hydrophilic surface: 115.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02249912
NCID-ZINC01595639