MMsINC Database Search


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MMsINC code: MMs02030974

Type: Neutral
Formula: C₁₇H₂₄N₆O₂

SMILES:

O=C1N(CCN2CCCCC2)C(=O)N(c2nc3n(c12)C=C(N3C)C)C

InChI:

InChI=1/C17H24N6O2/c1-12-11-23-13-14(18-16(23)19(12)2)20(3)17(25)22(15(13)24)10-9-21-7-5-4-6-8-21/h11H,4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3439 kcal/mol

Physical Properties
Molecular Weight: 344.419 g/mol	logS: -2.36384	SlogP: 1.6491	Reactive groups: 0

Topological Properties
Globularity: 0.0356755	Sterimol/B1: 2.43495	Sterimol/B2: 3.05444	Sterimol/B3: 3.63039
Sterimol/B4: 8.50982	Sterimol/L: 17.9936

Surface and Volume Properties
Accessible surface: 605.212	Positive charged surface: 476.057	Negative charged surface: 129.154	Volume: 330.375
Hydrophobic surface: 508.401	Hydrophilic surface: 96.811

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

MMs02030975
IFLAB-ZINC04250919