MMsINC Database Search


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MMsINC code: MMs03441895

Type: Neutral
Formula: C₁₅H₁₈N₆

SMILES:

n1c-2ncnc-2c(n(C)c1NC(Cc1ccccc1)C)N

InChI:

InChI=1/C15H18N6/c1-10(8-11-6-4-3-5-7-11)19-15-20-14-12(17-9-18-14)13(16)21(15)2/h3-7,9-10H,8,16H2,1-2H3,(H,17,18,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6361 kcal/mol

Physical Properties
Molecular Weight: 282.351 g/mol	logS: -3.95287	SlogP: 2.29937	Reactive groups: 0

Topological Properties
Globularity: 0.274684	Sterimol/B1: 2.32824	Sterimol/B2: 2.54666	Sterimol/B3: 5.98033
Sterimol/B4: 7.5576	Sterimol/L: 12.6116

Surface and Volume Properties
Accessible surface: 514.685	Positive charged surface: 349.913	Negative charged surface: 164.772	Volume: 277.875
Hydrophobic surface: 360.988	Hydrophilic surface: 153.697

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.