MMsINC Database Search


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MMsINC code: MMs02415055

Type: Neutral
Formula: C₁₄H₁₈N₅+

SMILES:

[NH+]1(CC2=C(N=CN(N)C2=N)CC1)Cc1ccccc1

InChI:

InChI=1/C14H17N5/c15-14-12-9-18(8-11-4-2-1-3-5-11)7-6-13(12)17-10-19(14)16/h1-5,10,15H,6-9,16H2/p+1/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0902 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -2.72412	SlogP: 0.19057	Reactive groups: 0

Topological Properties
Globularity: 0.117313	Sterimol/B1: 1.94527	Sterimol/B2: 3.44449	Sterimol/B3: 3.95043
Sterimol/B4: 7.35169	Sterimol/L: 13.6445

Surface and Volume Properties
Accessible surface: 484.2	Positive charged surface: 347.149	Negative charged surface: 137.05	Volume: 260.875
Hydrophobic surface: 313.563	Hydrophilic surface: 170.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs02415056
NCID-ZINC04900573