MMsINC Database Search


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MMsINC code: MMs03107801

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1cncnc1NCc1cccnc1

InChI:

InChI=1/C19H19N5O/c1-24(2)19(25)16-7-5-15(6-8-16)17-12-21-13-23-18(17)22-11-14-4-3-9-20-10-14/h3-10,12-13H,11H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6029 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -3.37174	SlogP: 3.1189	Reactive groups: 0

Topological Properties
Globularity: 0.0622787	Sterimol/B1: 3.41156	Sterimol/B2: 3.80806	Sterimol/B3: 4.43915
Sterimol/B4: 8.55361	Sterimol/L: 14.4709

Surface and Volume Properties
Accessible surface: 598.87	Positive charged surface: 454.024	Negative charged surface: 140.914	Volume: 327.375
Hydrophobic surface: 476.043	Hydrophilic surface: 122.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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.