MMsINC Database Search


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MMsINC code: MMs03417110

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)C1CC1)-c1ccncc1)C

InChI:

InChI=1/C20H17N5O/c1-24-17-7-6-16(13-8-11-21-12-9-13)23-19(17)25(14-4-5-14)18-15(20(24)26)3-2-10-22-18/h2-3,6-12,14H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.212 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -3.15031	SlogP: 3.4291	Reactive groups: 0

Topological Properties
Globularity: 0.195239	Sterimol/B1: 2.08133	Sterimol/B2: 4.03471	Sterimol/B3: 5.87629
Sterimol/B4: 8.40266	Sterimol/L: 14.4693

Surface and Volume Properties
Accessible surface: 570.19	Positive charged surface: 382.486	Negative charged surface: 181.864	Volume: 326.625
Hydrophobic surface: 469.25	Hydrophilic surface: 100.94

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.