MMsINC Database Search


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MMsINC code: MMs02312582

Type: Neutral
Formula: C₁₁H₁₇N₅

SMILES:

n1c2n(cnc2cnc1NCCC)CCC

InChI:

InChI=1/C11H17N5/c1-3-5-12-11-13-7-9-10(15-11)16(6-4-2)8-14-9/h7-8H,3-6H2,1-2H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.6596 kcal/mol

Physical Properties
Molecular Weight: 219.292 g/mol	logS: -2.82211	SlogP: 2.3246	Reactive groups: 0

Topological Properties
Globularity: 0.0316804	Sterimol/B1: 2.66279	Sterimol/B2: 2.95234	Sterimol/B3: 3.6533
Sterimol/B4: 5.98769	Sterimol/L: 14.8304

Surface and Volume Properties
Accessible surface: 475.09	Positive charged surface: 386.236	Negative charged surface: 88.8537	Volume: 226.625
Hydrophobic surface: 354.449	Hydrophilic surface: 120.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.