MMsINC Database Search


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MMsINC code: MMs00597229

Type: Neutral
Formula: C₁₃H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3cc(N)c(cc3nc12)C)C

InChI:

InChI=1/C13H13N5O2/c1-6-4-8-9(5-7(6)14)16-11-10(15-8)12(19)18(3)13(20)17(11)2/h4-5H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6343 kcal/mol

Physical Properties
Molecular Weight: 271.28 g/mol	logS: -1.37065	SlogP: 1.16222	Reactive groups: 0

Topological Properties
Globularity: 0.0111139	Sterimol/B1: 2.37973	Sterimol/B2: 2.51206	Sterimol/B3: 3.12721
Sterimol/B4: 6.03918	Sterimol/L: 14.0009

Surface and Volume Properties
Accessible surface: 473.014	Positive charged surface: 341.042	Negative charged surface: 131.972	Volume: 244.125
Hydrophobic surface: 300.129	Hydrophilic surface: 172.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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.