MMsINC Database Search


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MMsINC code: MMs02465825

Type: Neutral
Formula: C₁₃H₁₄N₅+

SMILES:

[NH2+]=C(N)c1cc(N=Nc2ccccc2N)ccc1

InChI:

InChI=1/C13H13N5/c14-11-6-1-2-7-12(11)18-17-10-5-3-4-9(8-10)13(15)16/h1-8H,14H2,(H3,15,16)/p+1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5599 kcal/mol

Physical Properties
Molecular Weight: 240.29 g/mol	logS: -3.42705	SlogP: 1.1486	Reactive groups: 0

Topological Properties
Globularity: 0.0199839	Sterimol/B1: 2.61617	Sterimol/B2: 2.72681	Sterimol/B3: 3.81189
Sterimol/B4: 5.67483	Sterimol/L: 15.0426

Surface and Volume Properties
Accessible surface: 486.278	Positive charged surface: 307.839	Negative charged surface: 178.439	Volume: 238.5
Hydrophobic surface: 312.872	Hydrophilic surface: 173.406

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

MMs02465826
NCID-ZINC05488085