MMsINC Database Search


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MMsINC code: MMs02223097

Type: Neutral
Formula: C₁₈H₁₈N₆

SMILES:

n1n(c(cc1C)C)-c1nnc(-n2nc(cc2C)C)c2c1cccc2

InChI:

InChI=1/C18H18N6/c1-11-9-13(3)23(21-11)17-15-7-5-6-8-16(15)18(20-19-17)24-14(4)10-12(2)22-24/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.589 kcal/mol

Physical Properties
Molecular Weight: 318.384 g/mol	logS: -4.18134	SlogP: 3.23488	Reactive groups: 0

Topological Properties
Globularity: 0.0529143	Sterimol/B1: 2.52206	Sterimol/B2: 4.33706	Sterimol/B3: 4.36645
Sterimol/B4: 5.89054	Sterimol/L: 16.7648

Surface and Volume Properties
Accessible surface: 582.242	Positive charged surface: 332.356	Negative charged surface: 238.814	Volume: 311.5
Hydrophobic surface: 521.408	Hydrophilic surface: 60.834

Pharmacophoric Properties
Hydrogen bond donors: 0	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.