MMsINC Database Search


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MMsINC code: MMs01227172

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1C)cccc2)CCc1c(n[nH]c1C)C

InChI:

InChI=1/C18H21N5O/c1-11-16(15-6-4-5-7-17(15)20-11)10-19-23-18(24)9-8-14-12(2)21-22-13(14)3/h4-7,10,20H,8-9H2,1-3H3,(H,21,22)(H,23,24)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.745 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -3.14765	SlogP: 2.89913	Reactive groups: 0

Topological Properties
Globularity: 0.0665832	Sterimol/B1: 2.03537	Sterimol/B2: 4.4118	Sterimol/B3: 5.22002
Sterimol/B4: 7.17656	Sterimol/L: 19.0013

Surface and Volume Properties
Accessible surface: 611.859	Positive charged surface: 387.926	Negative charged surface: 218.534	Volume: 321.75
Hydrophobic surface: 444.67	Hydrophilic surface: 167.189

Pharmacophoric Properties
Hydrogen bond donors: 4	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.