MMsINC Database Search


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MMsINC code: MMs01007057

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(C)c1ccccc1CNc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C17H19N5O/c1-23-13-7-3-2-6-12(13)10-18-16-15-17(20-11-19-16)22-9-5-4-8-14(22)21-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.161 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.71118	SlogP: 3.31607	Reactive groups: 0

Topological Properties
Globularity: 0.109627	Sterimol/B1: 2.43722	Sterimol/B2: 2.84892	Sterimol/B3: 7.0895
Sterimol/B4: 7.11682	Sterimol/L: 16.158

Surface and Volume Properties
Accessible surface: 576.255	Positive charged surface: 457.589	Negative charged surface: 118.667	Volume: 301.375
Hydrophobic surface: 474.93	Hydrophilic surface: 101.325

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.