MMsINC Database Search


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MMsINC code: MMs02125306

Type: Neutral
Formula: C₁₁H₁₅N₅

SMILES:

n1cnc2n(cnc2c1NC1CCCC1)C

InChI:

InChI=1/C11H15N5/c1-16-7-14-9-10(12-6-13-11(9)16)15-8-4-2-3-5-8/h6-8H,2-5H2,1H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2841 kcal/mol

Physical Properties
Molecular Weight: 217.276 g/mol	logS: -2.42959	SlogP: 2.077	Reactive groups: 0

Topological Properties
Globularity: 0.0666643	Sterimol/B1: 3.22134	Sterimol/B2: 3.76776	Sterimol/B3: 3.95743
Sterimol/B4: 5.10854	Sterimol/L: 13.8483

Surface and Volume Properties
Accessible surface: 441.592	Positive charged surface: 375.649	Negative charged surface: 65.9426	Volume: 215.375
Hydrophobic surface: 353.806	Hydrophilic surface: 87.786

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.