MMsINC Database Search


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MMsINC code: MMs01933124

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n12ncc(c1N=C(C)C(C)=C2Nc1ccncc1)-c1ccccc1

InChI:

InChI=1/C19H17N5/c1-13-14(2)22-19-17(15-6-4-3-5-7-15)12-21-24(19)18(13)23-16-8-10-20-11-9-16/h3-12H,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.848 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -4.04135	SlogP: 4.3517	Reactive groups: 0

Topological Properties
Globularity: 0.0928248	Sterimol/B1: 2.98027	Sterimol/B2: 3.19352	Sterimol/B3: 4.3685
Sterimol/B4: 7.66936	Sterimol/L: 15.9211

Surface and Volume Properties
Accessible surface: 564.126	Positive charged surface: 375.666	Negative charged surface: 188.46	Volume: 310.375
Hydrophobic surface: 513.082	Hydrophilic surface: 51.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.