MMsINC Database Search


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MMsINC code: MMs02374202

Type: Neutral
Formula: C₈H₁₂N₆O

SMILES:

ONCCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C8H12N6O/c9-7-6-8(11-4-10-7)14(5-12-6)3-1-2-13-15/h4-5,13,15H,1-3H2,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8781 kcal/mol

Physical Properties
Molecular Weight: 208.225 g/mol	logS: -1.09461	SlogP: 0.0438	Reactive groups: 0

Topological Properties
Globularity: 0.0616614	Sterimol/B1: 2.55384	Sterimol/B2: 2.90754	Sterimol/B3: 3.22196
Sterimol/B4: 6.57516	Sterimol/L: 14.3393

Surface and Volume Properties
Accessible surface: 421.642	Positive charged surface: 334.974	Negative charged surface: 86.668	Volume: 191.875
Hydrophobic surface: 175.41	Hydrophilic surface: 246.232

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.