MMsINC Database Search


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MMsINC code: MMs03076409

Type: Neutral
Formula: C₁₁H₁₃N₅O

SMILES:

OCC1CC(n2c3ncnc(N)c3nc2)C1=C

InChI:

InChI=1/C11H13N5O/c1-6-7(3-17)2-8(6)16-5-15-9-10(12)13-4-14-11(9)16/h4-5,7-8,17H,1-3H2,(H2,12,13,14)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4152 kcal/mol

Physical Properties
Molecular Weight: 231.259 g/mol	logS: -1.80846	SlogP: 0.6135	Reactive groups: 0

Topological Properties
Globularity: 0.210765	Sterimol/B1: 2.69202	Sterimol/B2: 3.08926	Sterimol/B3: 5.04228
Sterimol/B4: 5.65772	Sterimol/L: 12.1853

Surface and Volume Properties
Accessible surface: 426.577	Positive charged surface: 259.52	Negative charged surface: 89.8945	Volume: 216.75
Hydrophobic surface: 198.543	Hydrophilic surface: 228.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.