MMsINC Database Search


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MMsINC code: MMs02610715

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O1CCN(CC1)c1nc(nc(c1)-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C19H18N4O/c1-2-4-16(5-3-1)19-21-17(15-6-8-20-9-7-15)14-18(22-19)23-10-12-24-13-11-23/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.383 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.64059	SlogP: 3.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0301241	Sterimol/B1: 2.42806	Sterimol/B2: 3.01405	Sterimol/B3: 3.14103
Sterimol/B4: 12.1198	Sterimol/L: 13.3079

Surface and Volume Properties
Accessible surface: 566.521	Positive charged surface: 386.869	Negative charged surface: 168.582	Volume: 311.125
Hydrophobic surface: 499.989	Hydrophilic surface: 66.532

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.