MMsINC Database Search


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MMsINC code: MMs02230186

Type: Neutral
Formula: C₁₁H₁₃N₅

SMILES:

n1c(N)c(Nc2cc(ccc2)C)cnc1N

InChI:

InChI=1/C11H13N5/c1-7-3-2-4-8(5-7)15-9-6-14-11(13)16-10(9)12/h2-6,15H,1H3,(H4,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8985 kcal/mol

Physical Properties
Molecular Weight: 215.26 g/mol	logS: -2.73674	SlogP: 1.69302	Reactive groups: 0

Topological Properties
Globularity: 0.0613159	Sterimol/B1: 2.21834	Sterimol/B2: 2.36035	Sterimol/B3: 3.67007
Sterimol/B4: 6.34381	Sterimol/L: 12.8092

Surface and Volume Properties
Accessible surface: 431.417	Positive charged surface: 296.805	Negative charged surface: 134.612	Volume: 207.875
Hydrophobic surface: 239.674	Hydrophilic surface: 191.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.