MMsINC Database Search


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MMsINC code: MMs03317895

Type: Neutral
Formula: C₁₂H₁₅N₅O₂

SMILES:

OC1CC(n2c3ncnc(N)c3nc2)C2CC12CO

InChI:

InChI=1/C12H15N5O2/c13-10-9-11(15-4-14-10)17(5-16-9)7-1-8(19)12(3-18)2-6(7)12/h4-8,18-19H,1-3H2,(H2,13,14,15)/t6-,7+,8+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.706 kcal/mol

Physical Properties
Molecular Weight: 261.285 g/mol	logS: -1.72145	SlogP: -0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.126476	Sterimol/B1: 2.40808	Sterimol/B2: 3.24153	Sterimol/B3: 4.58628
Sterimol/B4: 5.6556	Sterimol/L: 12.9881

Surface and Volume Properties
Accessible surface: 460.87	Positive charged surface: 349.851	Negative charged surface: 111.018	Volume: 237.5
Hydrophobic surface: 183.368	Hydrophilic surface: 277.502

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.