MMsINC Database Search


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MMsINC code: MMs02825454

Type: Neutral
Formula: C₁₁H₁₁N₅

SMILES:

n1c2c3nc(n(c3ccc2ncc1C)C)N

InChI:

InChI=1/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7147 kcal/mol

Physical Properties
Molecular Weight: 213.244 g/mol	logS: -1.6338	SlogP: 1.76632	Reactive groups: 0

Topological Properties
Globularity: 0.0117969	Sterimol/B1: 2.51213	Sterimol/B2: 2.5134	Sterimol/B3: 3.21119
Sterimol/B4: 6.34381	Sterimol/L: 12.83

Surface and Volume Properties
Accessible surface: 415.36	Positive charged surface: 301.357	Negative charged surface: 114.003	Volume: 204
Hydrophobic surface: 278.616	Hydrophilic surface: 136.744

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.