MMsINC Database Search


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MMsINC code: MMs01017063

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O=C(NC(C)c1ccncc1)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H21N5O/c1-13(14-3-9-18-10-4-14)21-16(23)15-5-11-22(12-6-15)17-19-7-2-8-20-17/h2-4,7-10,13,15H,5-6,11-12H2,1H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.519 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -2.13529	SlogP: 2.0609	Reactive groups: 0

Topological Properties
Globularity: 0.0614365	Sterimol/B1: 1.969	Sterimol/B2: 3.28694	Sterimol/B3: 5.29722
Sterimol/B4: 5.65662	Sterimol/L: 18.4249

Surface and Volume Properties
Accessible surface: 578.617	Positive charged surface: 451.328	Negative charged surface: 127.288	Volume: 307.375
Hydrophobic surface: 479.156	Hydrophilic surface: 99.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.