MMsINC Database Search


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MMsINC code: MMs02423391

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

O=C1N=C(N=C(CC1)C)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H13N5O/c1-8-6-7-11(19)17-12(14-8)18-13-15-9-4-2-3-5-10(9)16-13/h2-5H,6-7H2,1H3,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2692 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -3.49261	SlogP: 2.1121	Reactive groups: 0

Topological Properties
Globularity: 0.023463	Sterimol/B1: 2.45434	Sterimol/B2: 2.73848	Sterimol/B3: 3.16155
Sterimol/B4: 5.93056	Sterimol/L: 15.0993

Surface and Volume Properties
Accessible surface: 475.418	Positive charged surface: 304.661	Negative charged surface: 170.757	Volume: 234.375
Hydrophobic surface: 334.765	Hydrophilic surface: 140.653

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.