MMsINC Database Search


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MMsINC code: MMs02069044

Type: Neutral
Formula: C₁₃H₁₄N₆

SMILES:

n1cnc2n(nnc2c1NCCc1ccccc1)C

InChI:

InChI=1/C13H14N6/c1-19-13-11(17-18-19)12(15-9-16-13)14-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3238 kcal/mol

Physical Properties
Molecular Weight: 254.297 g/mol	logS: -2.65512	SlogP: 1.77207	Reactive groups: 0

Topological Properties
Globularity: 0.0499358	Sterimol/B1: 3.61802	Sterimol/B2: 3.61848	Sterimol/B3: 3.69816
Sterimol/B4: 4.74401	Sterimol/L: 16.8599

Surface and Volume Properties
Accessible surface: 499.632	Positive charged surface: 342.56	Negative charged surface: 157.072	Volume: 247
Hydrophobic surface: 361.121	Hydrophilic surface: 138.511

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.