MMsINC Database Search


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MMsINC code: MMs03962246

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O(C)c1cc2nc(nc(c2cc1)C)NC=1NC(C=C(N=1)C)(C)C

InChI:

InChI=1/C17H21N5O/c1-10-9-17(3,4)22-16(18-10)21-15-19-11(2)13-7-6-12(23-5)8-14(13)20-15/h6-9H,1-5H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1337 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -4.62	SlogP: 3.00032	Reactive groups: 0

Topological Properties
Globularity: 0.0392703	Sterimol/B1: 2.29549	Sterimol/B2: 2.91047	Sterimol/B3: 3.73639
Sterimol/B4: 9.05655	Sterimol/L: 15.509

Surface and Volume Properties
Accessible surface: 569.945	Positive charged surface: 411.16	Negative charged surface: 153.475	Volume: 308.125
Hydrophobic surface: 436.497	Hydrophilic surface: 133.448

Pharmacophoric Properties
Hydrogen bond donors: 2	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.