MMsINC Database Search


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MMsINC code: MMs02793055

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

O=C1NC(=NC=C1)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H13N5O/c19-12-6-8-15-13(18-12)14-7-5-11-16-9-3-1-2-4-10(9)17-11/h1-4,6,8H,5,7H2,(H,16,17)(H2,14,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.52883 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -2.58871	SlogP: 0.69447	Reactive groups: 0

Topological Properties
Globularity: 0.0324027	Sterimol/B1: 2.46561	Sterimol/B2: 3.58753	Sterimol/B3: 3.90488
Sterimol/B4: 4.2116	Sterimol/L: 16.8036

Surface and Volume Properties
Accessible surface: 499.487	Positive charged surface: 332.859	Negative charged surface: 166.628	Volume: 240
Hydrophobic surface: 339.268	Hydrophilic surface: 160.219

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.