MMsINC Database Search


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MMsINC code: MMs03181400

Type: Neutral
Formula: C₉H₁₄N₄O₂

SMILES:

OC1CCCC1n1cnc(C(=O)N)c1N

InChI:

InChI=1/C9H14N4O2/c10-8-7(9(11)15)12-4-13(8)5-2-1-3-6(5)14/h4-6,14H,1-3,10H2,(H2,11,15)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9423 kcal/mol

Physical Properties
Molecular Weight: 210.237 g/mol	logS: -0.8719	SlogP: -0.2544	Reactive groups: 0

Topological Properties
Globularity: 0.130717	Sterimol/B1: 2.2714	Sterimol/B2: 3.49008	Sterimol/B3: 4.00177
Sterimol/B4: 5.21275	Sterimol/L: 12.425

Surface and Volume Properties
Accessible surface: 402.64	Positive charged surface: 292.539	Negative charged surface: 110.101	Volume: 193.625
Hydrophobic surface: 193.54	Hydrophilic surface: 209.1

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.