MMsINC Database Search


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MMsINC code: MMs02082097

Type: Neutral
Formula: C₁₁H₁₈N₆

SMILES:

n1cnc2n(nnc2c1NCCC(C)C)CC

InChI:

InChI=1/C11H18N6/c1-4-17-11-9(15-16-17)10(13-7-14-11)12-6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.23 kcal/mol

Physical Properties
Molecular Weight: 234.307 g/mol	logS: -2.71238	SlogP: 1.9656	Reactive groups: 0

Topological Properties
Globularity: 0.0347124	Sterimol/B1: 2.20957	Sterimol/B2: 3.30761	Sterimol/B3: 3.90397
Sterimol/B4: 5.15613	Sterimol/L: 16.5331

Surface and Volume Properties
Accessible surface: 491.577	Positive charged surface: 362.104	Negative charged surface: 129.473	Volume: 236.125
Hydrophobic surface: 293.669	Hydrophilic surface: 197.908

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.