MMsINC Database Search


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MMsINC code: MMs00077693

Type: Neutral
Formula: C₁₅H₁₄N₅+

SMILES:

[NH2+]=C(Nc1nc(c2c(n1)cccc2)-c1ccccc1)N

InChI:

InChI=1/C15H13N5/c16-14(17)20-15-18-12-9-5-4-8-11(12)13(19-15)10-6-2-1-3-7-10/h1-9H,(H4,16,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-57.8376 kcal/mol

Physical Properties
Molecular Weight: 264.312 g/mol	logS: -5.45701	SlogP: 0.7825	Reactive groups: 0

Topological Properties
Globularity: 0.0543904	Sterimol/B1: 3.26855	Sterimol/B2: 3.30949	Sterimol/B3: 3.42154
Sterimol/B4: 7.88298	Sterimol/L: 14.1492

Surface and Volume Properties
Accessible surface: 494.442	Positive charged surface: 313.604	Negative charged surface: 174.98	Volume: 256.75
Hydrophobic surface: 321.789	Hydrophilic surface: 172.653

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

MMs00077694
ASINEX-ZINC00117802