MMsINC Database Search


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MMsINC code: MMs03521879

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

[nH]1c2c(cccc2)c(N=NC2N(N(c3c2cccc3)C)C)c1C

InChI:

InChI=1/C18H19N5/c1-12-17(13-8-4-6-10-15(13)19-12)20-21-18-14-9-5-7-11-16(14)22(2)23(18)3/h4-11,18-19H,1-3H3/b21-20+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.536 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -3.31792	SlogP: 4.65092	Reactive groups: 0

Topological Properties
Globularity: 0.160742	Sterimol/B1: 2.44378	Sterimol/B2: 4.67454	Sterimol/B3: 5.2732
Sterimol/B4: 6.56838	Sterimol/L: 15.5396

Surface and Volume Properties
Accessible surface: 559.373	Positive charged surface: 372.074	Negative charged surface: 181.485	Volume: 307.125
Hydrophobic surface: 524.067	Hydrophilic surface: 35.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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.